1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 601422
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(22)20-9-13-4-6-15(11-20)21(10-13)17(23)14-5-7-16(18-8-14)19(2)3/h5,7-8,13,15H,4,6,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: SHFCNVNSNZIERZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[6-(dimethylamino)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29998183
• LogD (pH = 7.4): 0.39873877
• Log P: 0.40016726
• 摩尔折射率: 89.6577 cm^3
• 极化性: 33.429653 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2